ArticleMolecular pharmaceutics2015
Navigating the Waters of Unconventional Crystalline Hydrates.
Article in Molecular pharmaceutics, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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Who cites it
23 citing papers in PubMed.
- Phase diagrams of pharmaceutical solvates from mechanochemistry.Nature communications · 2026Article
- Role of Hydrogen Bonding in Crystal Structure and Luminescence Properties of Melem Hydrates.ACS omega · 2025Article
- Granulation Methods and the Mechanisms for Improving Hardness of Loxoprofen Sodium Hydrate-Containing Tablets.Pharmaceutics · 2025Article
- The Continuous and Reversible Transformation of the Polymorphs of an MGAT2 Inhibitor (S-309309) from the Anhydrate to the Hydrate in Response to Relative Humidity.Pharmaceutics · 2024Article
- Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials.Chemical science · 2023Review
- Stability and Antibiotic Potency Improvement of Levofloxacin by Producing New Salts with 2,6- and 3,5-Dihydroxybenzoic Acid and Their Comprehensive Structural Study.Pharmaceutics · 2022Article
- Integral Role of Water in the Solid-State Behavior of the Antileishmanial Drug Miltefosine.Crystal growth & design · 2022Article
- The Relevance of Crystal Forms in the Pharmaceutical Field: Sword of Damocles or Innovation Tools?International journal of molecular sciences · 2022Review
- Pharmaceutical Hydrates Analysis-Overview of Methods and Recent Advances.Pharmaceutics · 2020Review
- The Eight Hydrates of Strychnine Sulfate.Crystal growth & design · 2020Article
- Imaging of dehydration in particulate matter using Raman line-focus microscopy.Scientific reports · 2019Article
- Supramolecular Organization of Nonstoichiometric Drug Hydrates: Dapsone.Frontiers in chemistry · 2018Article
- New Insights into Solid Form Stability and Hydrate Formation: o-Phenanthroline HCl and Neocuproine HCl.Molecules (Basel, Switzerland) · 2017Article
- Understanding the Role of Water in 1,10-Phenanthroline Monohydrate.CrystEngComm · 2017Article
- Unraveling Complexity in the Solid Form Screening of a Pharmaceutical Salt: Why so Many Forms? Why so Few?Crystal growth & design · 2017Article
- Prediction and experimental validation of solid solutions and isopolymorphs of cytosine/5-flucytosine.CrystEngComm · 2017Article
- Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions.Crystal growth & design · 2016Article
- Why do Hydrates (Solvates) Form in Small Neutral Organic Molecules? Exploring the Crystal Form Landscapes of the Alkaloids Brucine and Strychnine.Crystal growth & design · 2016Article
- Stoichiometric and Non-Stoichiometric Hydrates of Brucine.Crystal growth & design · 2016Article
- 4-Aminoquinaldine monohydrate polymorphism: Prediction and impurity aided discovery of a difficult to access stable form.CrystEngComm · 2016Article
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Authors and funding
5 authors.
Funding
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Abstract
Elucidating the crystal structures, transformations, and thermodynamics of the two zwitterionic hydrates (Hy2 and HyA) of 3-(4-dibenzo[b,f][1,4]oxepin-11-yl-piperazin-1-yl)-2,2-dimethylpropanoic acid (DB7) rationalizes the complex interplay of temperature, water activity, and pH on the solid form stability and transformation pathways to three neutral anhydrate polymorphs (Forms I, II°, and III). HyA contains 1.29 to 1.95 molecules of water per DB7 zwitterion (DB7z). Removal of the essential water stabilizing HyA causes it to collapse to an amorphous phase, frequently concomitantly nucleating the stable anhydrate Forms I and II°. Hy2 is a stoichiometric dihydrate and the only known precursor to Form III, a high energy disordered anhydrate, with the level of disorder depending on the drying conditions. X-ray crystallography, solid state NMR, and H/D exchange experiments on highly crystalline phase pure samples obtained by exquisite control over crystallization, filtration, and drying conditions, along with computational modeling, provided a molecular level understanding of this system. The slow rates of many transformations and sensitivity of equilibria to exact conditions, arising from its varying static and dynamic disorder and water mobility in different phases, meant that characterizing DB7 hydration in terms of simplified hydrate classifications was inappropriate for developing this pharmaceutical.
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